[HTML][HTML] Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations

H Daglar, S Keskin - Coordination Chemistry Reviews, 2020 - Elsevier
In the last two decades, metal organic frameworks (MOFs) have gained significant attention
as adsorbent and membrane materials for gas separations. Due to the large number and …

Development of computational methodologies for metal–organic frameworks and their application in gas separations

Q Yang, D Liu, C Zhong, JR Li - Chemical Reviews, 2013 - ACS Publications
Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

Current progress in remediation of chlorinated volatile organic compounds: A review

C Dai, Y Zhou, H Peng, S Huang, P Qin, J Zhang… - Journal of Industrial and …, 2018 - Elsevier
Chlorinated volatile organic compounds (Cl-VOCs) contamination has been recognized as
one of the major problem in worldwide due to natural and anthropogenic activities. Recently …

Understanding gas-induced structural deformation of ZIF-8

CO Ania, E García-Pérez, M Haro… - The journal of …, 2012 - ACS Publications
ZIF-8 is a zeolitic imidazolate framework with very good thermal and chemical stability that
opens up many applications that are not feasible by other metal–organic frameowrks (MOFs) …

A highly sensitive and fully flexible Fe-Co metal-organic framework hydrogel based gas sensor for ppb level detection of acetone

B Maji, P Singh, S Badhulika - Applied Surface Science, 2024 - Elsevier
Most nanomaterials based gas sensors are established on rigid substrates which require
operation at elevated temperature and involve long recovery times, thus, limiting their …

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

G Jajko, S Calero, P Kozyra, W Makowski… - Communications …, 2022 - nature.com
Structural defects in metal–organic frameworks can be exploited to tune material properties.
In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic …

Design, parameterization, and implementation of atomic force fields for adsorption in nanoporous materials

D Dubbeldam, KS Walton, TJH Vlugt… - Advanced Theory and …, 2019 - Wiley Online Library
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

Computer-Aided Design of Covalent Organic Frameworks for SF6 Capture: The Combination of High-Throughput Screening and Machine Learning

J Ning, K Shen, R Zhao, K Gao, J Cai… - The Journal of Physical …, 2024 - ACS Publications
Efficiently separating sulfur hexafluoride/nitrogen (SF6/N2) poses an urgent challenge. Four
covalent organic frameworks (COFs)(Re%> 80%) with greater performance in SF6/N2 …

Significant improvement of surface area and CO 2 adsorption of Cu–BTC via solvent exchange activation

Y Yang, P Shukla, S Wang, V Rudolph, XM Chen… - Rsc Advances, 2013 - pubs.rsc.org
The surface area, pore volume and adsorption characteristics of metal–organic frameworks
(MOFs) are significantly affected by preparation and activation procedures. In this work, we …

A highly efficient composite of Cu-BTC and g-C3N4 with bismuth doped for the adsorption of radioactive iodine

MM Khan, KW Chen, YT Chen, HY Liu, M **a… - Separation and …, 2025 - Elsevier
Capturing radioactive iodine effectively is a top priority, but it remains a major challenge. In
this manuscript, we report the synthesis of a bismuth-doped Cu-BTC [Cu 3 (BTC) 2, BTC= 1 …